FMO DATABASE

FMODB ID: R52N8

Calculation Name: 1UTY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UTY

Chain ID: A

ChEMBL ID:

UniProt ID: P23065

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1391321.780969
FMO2-HF: Nuclear repulsion	1329359.163767
FMO2-HF: Total energy	-61962.617202
FMO2-MP2: Total energy	-62138.480264

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)

Summations of interaction energy for fragment #1(A:8:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.365	-21.603	18.837	-8.548	-14.049	0.027

Interaction energy analysis for fragmet #1(A:8:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	LYS	1	0.843	0.934	2.151	-14.472	-14.660	15.811	-5.804	-9.819	0.063
4	A	11	ASN	0	0.002	0.000	6.474	-0.343	-0.343	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.013	0.011	9.296	0.062	0.062	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.005	0.016	12.312	0.005	0.005	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.031	0.010	16.100	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.016	-0.005	18.678	0.026	0.026	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.697	-0.850	21.951	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.021	0.005	24.489	0.009	0.009	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.034	-0.004	27.892	0.010	0.010	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.041	-0.006	27.323	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.888	0.944	27.905	0.107	0.107	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.034	-0.037	22.893	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.025	0.011	22.422	0.012	0.012	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.025	-0.032	19.605	0.005	0.005	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.053	0.030	22.420	0.014	0.014	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.017	-0.007	25.210	0.015	0.015	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.010	0.001	24.102	0.013	0.013	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.017	0.018	23.481	0.013	0.013	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.968	0.987	25.249	0.079	0.079	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.032	-0.010	28.492	0.008	0.008	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.033	-0.024	26.179	0.009	0.009	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.061	-0.030	28.095	0.008	0.008	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.085	-0.044	23.629	0.012	0.012	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.030	-0.001	23.177	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	34	TYR	0	0.002	-0.006	19.143	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	35	CYS	0	0.016	0.021	18.623	0.016	0.016	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.094	-0.049	12.180	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.013	-0.015	12.559	0.000	0.000	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.921	0.977	9.001	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.044	0.020	6.717	0.027	0.027	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.070	0.012	5.010	-0.621	-0.621	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.961	0.987	5.413	-0.473	-0.473	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.028	-0.008	7.323	0.080	0.080	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.041	0.027	9.103	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.051	-0.041	11.532	0.104	0.104	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.056	0.032	14.225	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.940	0.963	17.253	0.005	0.005	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.058	0.048	18.804	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.045	-0.020	17.341	0.019	0.019	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.975	0.974	20.666	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.092	-0.072	17.966	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.031	0.032	15.523	0.006	0.006	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.833	-0.921	12.113	0.175	0.175	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.049	0.000	11.846	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.768	0.885	7.196	0.046	0.046	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.008	0.028	9.128	0.140	0.140	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.046	-0.049	6.683	0.136	0.136	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.011	-0.011	12.914	0.000	0.000	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.019	0.013	15.106	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	59	ASN	0	0.020	0.019	17.222	0.013	0.013	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.011	-0.001	19.803	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.029	-0.012	22.461	0.018	0.018	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.009	0.003	24.826	0.017	0.017	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.041	-0.014	24.060	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.038	0.005	22.822	0.010	0.010	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.005	0.008	19.381	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.031	-0.033	16.854	0.012	0.012	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.834	0.899	12.364	0.642	0.642	0.000	0.000	0.000	0.000
61	A	68	ILE	0	-0.017	0.006	10.572	0.050	0.050	0.000	0.000	0.000	0.000
62	A	69	GLN	0	0.001	-0.019	10.220	-0.115	-0.115	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.770	-0.847	7.061	-0.505	-0.505	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.013	0.012	6.761	-0.386	-0.386	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.044	-0.039	2.880	1.075	1.661	0.032	-0.184	-0.433	-0.001
66	A	73	ASP	-1	-0.824	-0.881	2.450	-10.627	-7.465	2.996	-2.548	-3.609	-0.035
67	A	74	ILE	0	-0.011	-0.016	4.928	0.829	0.904	-0.001	-0.005	-0.069	0.000
68	A	75	ILE	0	-0.008	-0.004	6.828	-0.141	-0.141	0.000	0.000	0.000	0.000
69	A	76	SER	0	-0.020	0.004	9.171	0.207	0.207	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.017	-0.024	12.407	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	78	MET	0	-0.022	0.044	15.319	0.044	0.044	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.016	-0.006	17.480	0.015	0.015	0.000	0.000	0.000	0.000
73	A	80	THR	0	0.056	0.014	20.834	0.021	0.021	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.031	0.004	24.316	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.013	-0.009	26.449	0.011	0.011	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.018	0.013	22.821	0.007	0.007	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.036	-0.016	16.758	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.823	-0.873	16.301	-0.319	-0.319	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.011	-0.016	12.244	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	87	THR	0	0.039	0.024	9.956	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	88	THR	0	0.000	0.005	4.584	-0.067	0.060	-0.001	-0.007	-0.119	0.000
82	A	89	GLU	-1	-0.940	-0.959	6.736	-1.254	-1.254	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.860	0.935	9.216	0.789	0.789	0.000	0.000	0.000	0.000
84	A	91	TRP	0	-0.011	-0.025	12.150	0.012	0.012	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.820	-0.921	14.582	-0.616	-0.616	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.865	-0.915	17.732	-0.288	-0.288	0.000	0.000	0.000	0.000
87	A	94	TRP	0	0.004	0.009	18.723	0.049	0.049	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.896	0.968	19.298	0.192	0.192	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.002	-0.033	16.575	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.751	-0.857	18.935	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.006	0.008	16.227	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.028	-0.011	15.331	0.046	0.046	0.000	0.000	0.000	0.000
93	A	100	SER	0	0.018	-0.003	14.590	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.008	-0.003	10.641	0.050	0.050	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.037	-0.015	13.911	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.001	-0.003	13.069	0.032	0.032	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.010	0.001	14.929	0.006	0.006	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.021	0.017	16.307	0.021	0.021	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.045	-0.030	17.516	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.912	0.936	19.424	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.015	-0.004	16.432	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.066	0.024	19.459	0.013	0.013	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.009	-0.008	11.263	0.016	0.016	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.006	-0.006	14.827	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.003	0.007	18.403	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.019	0.013	20.409	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	114	MET	0	-0.054	-0.007	20.281	0.006	0.006	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.004	-0.004	17.101	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.817	-0.893	19.003	0.035	0.035	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.017	-0.016	14.758	0.028	0.028	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.815	-0.902	10.189	-0.168	-0.168	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.031	-0.005	12.699	0.062	0.062	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.850	0.908	7.215	0.432	0.432	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.002	-0.001	13.407	0.005	0.005	0.000	0.000	0.000	0.000
115	A	122	CYS	0	0.006	0.010	14.111	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.864	0.936	16.831	0.207	0.207	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.034	0.030	20.221	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.066	-0.082	20.787	0.029	0.029	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.003	0.002	23.088	0.017	0.017	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.035	-0.019	24.270	0.014	0.014	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.026	0.007	22.035	0.006	0.006	0.000	0.000	0.000	0.000
122	A	129	GLN	0	0.011	0.009	23.381	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.014	-0.022	22.368	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.058	-0.077	20.303	0.028	0.028	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.033	0.038	23.693	0.023	0.023	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.822	0.853	23.545	0.147	0.147	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.054	-0.039	20.471	0.021	0.021	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.814	-0.877	23.655	-0.195	-0.195	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.042	-0.016	27.002	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.779	-0.859	30.518	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.883	0.903	33.756	0.115	0.115	0.000	0.000	0.000	0.000
132	A	139	ASN	0	-0.003	-0.010	36.485	0.001	0.001	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.884	-0.935	31.551	-0.168	-0.168	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.101	-0.027	32.954	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	142	PRO	0	0.050	0.037	31.292	0.007	0.007	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.874	-0.929	34.477	-0.113	-0.113	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.037	-0.023	31.825	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	145	PRO	0	0.058	0.012	36.482	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	GLY	0	-0.018	-0.006	37.453	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.038	-0.003	33.889	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	148	MET	0	0.005	0.009	36.998	0.003	0.003	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.832	0.897	35.572	0.119	0.119	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.068	0.044	35.029	0.008	0.008	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.017	-0.008	37.247	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.030	0.001	34.133	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.785	-0.875	30.936	-0.161	-0.161	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.007	-0.016	25.886	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.755	0.823	27.139	0.175	0.175	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.849	-0.914	28.321	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.025	0.002	30.281	0.008	0.008	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.889	0.948	21.918	0.249	0.249	0.000	0.000	0.000	0.000
152	A	159	GLN	0	0.007	0.004	28.518	0.009	0.009	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.963	0.994	29.071	0.078	0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)